NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3101	3.224	18.4	A'	0.9597
3100	3.226	20.8	A'	0.9597
3079	3.248	17.2	A'	0.9597
3079	3.248	108	A'	0.9597
3076	3.251	13.8	A'	0.9597
3076	3.251	0.79	A'	0.9597
3067	3.26	37.1	A'	0.9597
3066	3.261	32.1	A'	0.9597
3056	3.273	1.45	A'	0.9597
3055	3.273	32.3	A'	0.9597
3054	3.274	6.64	A'	0.9597
3053	3.275	1.37	A'	0.9597
3051	3.278	14.9	A'	0.9597
3050	3.279	9.88	A'	0.9597
3049	3.28	5.04	A'	0.9597
3048	3.281	18.2	A'	0.9597
3046	3.282	2.75	A'	0.9597
3045	3.284	1.28	A'	0.9597
3045	3.284	7.11	A'	0.9597
3044	3.285	0.581	A'	0.9597
1637	6.108	5.95	A'	0.9691
1634	6.121	1.9	A'	0.9691
1623	6.16	1.61	A'	0.9691
1616	6.189	9.04	A'	0.9691
1603	6.24	5.29	A'	0.9691
1597	6.262	0.107	A'	0.9691
1589	6.295	4.27	A'	0.9691
1562	6.401	0.0468	A'	0.9691
1556	6.426	3.01	A'	0.9691
1546	6.47	0.326	A'	0.9691
1530	6.536	1.31	A'	0.9691
1526	6.551	0.206	A'	0.9691
1511	6.617	0.965	A'	0.9691
1485	6.734	0.393	A'	0.9691
1470	6.802	2.78	A'	0.9691
1461	6.847	0.455	A'	0.9691
1445	6.922	0.106	A'	0.9691
1430	6.991	1.18	A'	0.9691
1427	7.009	3.12	A'	0.9691
1421	7.038	1.69	A'	0.9691
1402	7.132	1.25	A'	0.9691
1396	7.165	0.0672	A'	0.9691
1394	7.173	0.145	A'	0.9691
1383	7.231	0.809	A'	0.9691
1381	7.24	0.123	A'	0.9691
1358	7.362	9.22	A'	0.9691
1357	7.369	3.43	A'	0.9691
1341	7.456	10.8	A'	0.9691
1329	7.524	1.05	A'	0.9691
1316	7.601	0.13	A'	0.9691
1306	7.655	0.272	A'	0.9691
1290	7.754	8.16	A'	0.9691
1279	7.82	16.9	A'	0.9691
1277	7.831	0.893	A'	0.9691
1272	7.859	0.0954	A'	0.9691
1266	7.902	0.261	A'	0.9691
1257	7.954	3.72	A'	0.9691
1240	8.064	2.25	A'	0.9691
1224	8.171	2.72	A'	0.9691
1214	8.236	2.89	A'	0.9691
1204	8.307	11.4	A'	0.9691
1193	8.384	1.23	A'	0.9691
1187	8.428	0.0081	A'	0.9691
1179	8.484	0.37	A'	0.9691
1170	8.545	2.41	A'	0.9691
1164	8.589	0.374	A'	0.9691
1160	8.624	0.055	A'	0.9691
1149	8.702	0.782	A'	0.9691
1130	8.846	1.16	A'	0.9691
1123	8.903	2.79	A'	0.9691
1122	8.91	2.05	A'	0.9691
1084	9.223	0.445	A'	0.9794
1020	9.809	2.25	A'	0.9794
1008	9.923	2.51	A'	0.9794
997.3	10.03	0.609	A'	0.9794
969.7	10.31	0	A"	0.9794
969.4	10.32	0.005	A"	0.9794
943.4	10.6	0.0061	A"	0.9794
942.3	10.61	3.92	A"	0.9794
937.7	10.66	3.02	A"	0.9794
933.8	10.71	0.251	A"	0.9794
922.9	10.83	2.98	A'	0.9794
908.2	11.01	1.2	A'	0.9794
904.9	11.05	0.449	A"	0.9794
896.2	11.16	96.7	A"	0.9794
892.5	11.2	2	A"	0.9794
889.3	11.24	2.59	A'	0.9794
883.2	11.32	0.0407	A"	0.9794
866.6	11.54	20.6	A"	0.9794
861.2	11.61	6.09	A'	0.9794
860.5	11.62	18.6	A"	0.9794
853.3	11.72	0.455	A"	0.9794
846.9	11.81	1.23	A'	0.9794
840.1	11.9	1.61	A"	0.9794
832.7	12.01	0.0152	A"	0.9794
821.6	12.17	14.5	A"	0.9794
817.6	12.23	2.2	A'	0.9794
804.1	12.44	3.09	A"	0.9794
795.6	12.57	1.95	A"	0.9794
788.5	12.68	2.98	A'	0.9794
770.7	12.97	3.1	A'	0.9794
768.2	13.02	0.145	A"	0.9794
759.5	13.17	0.0009	A"	0.9794
755.3	13.24	0.0621	A"	0.9794
747.4	13.38	3.74	A'	0.9794
744.8	13.43	6.55	A"	0.9794
742.5	13.47	26.2	A"	0.9794
738.3	13.55	23.5	A"	0.9794
732.1	13.66	4.73	A'	0.9794
716.1	13.96	7.53	A"	0.9794
711.8	14.05	0.126	A'	0.9794
696.7	14.35	5.33	A"	0.9794
692.8	14.43	12.4	A'	0.9794
638.6	15.66	1.63	A'	0.9794
632	15.82	2.99	A'	0.9794
621.4	16.09	2.39	A'	0.9794
612.2	16.33	0.0875	A"	0.9794
611.1	16.36	4.44	A'	0.9794
580.3	17.23	0.643	A"	0.9794
559.1	17.89	9.83	A'	0.9794
548.5	18.23	1.71	A'	0.9794
535.2	18.69	0.0039	A"	0.9794
527.5	18.96	0.0083	A"	0.9794
521.6	19.17	5.89	A'	0.9794
487	20.53	4.4	A'	0.9794
483.9	20.66	0.123	A"	0.9794
477.6	20.94	1.44	A'	0.9794
472.3	21.17	3.24	A'	0.9794
471.5	21.21	0.0781	A"	0.9794
470.4	21.26	7.56	A"	0.9794
467.7	21.38	7	A"	0.9794
461.4	21.67	6.11	A"	0.9794
426.9	23.42	1.97	A'	0.9794
411	24.33	0.4	A"	0.9794
385.1	25.97	0.251	A'	0.9794
378.4	26.43	0.0954	A"	0.9794
361.2	27.69	0.459	A"	0.9794
321.6	31.1	2.41	A'	0.9794
313.4	31.91	0.0456	A"	0.9794
303.5	32.95	1.13	A'	0.9794
300.1	33.33	0.697	A"	0.9794
257.5	38.83	0.29	A"	0.9794
232.1	43.09	0.541	A'	0.9794
228.9	43.69	0.0127	A"	0.9794
203.6	49.11	0.674	A"	0.9794
189.8	52.7	0.424	A"	0.9794
163.2	61.26	0.302	A'	0.9794
134	74.61	0.0834	A'	0.9794
127.3	78.58	0.173	A"	0.9794
116	86.22	0.0715	A"	0.9794
94.41	105.9	0.398	A"	0.9794
72.38	138.2	0.131	A"	0.9794
58.48	171	0.207	A'	0.9794
44.68	223.8	0.0211	A"	0.9794
34.01	294.1	0.0515	A"	0.9794
14.27	700.9	0.0482	A"	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

You are kindly asked to consider the following references for citation when using the database:

Ricca, A., Boersma, C., Maragkoudakis, A., Roser, J.E., Shannon, M.J., Allamandola, L.J., Bauschlicher Jr., C.W., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 4.00, SOFTWARE TOOLS, WEBSITE, AND DOCUMENTATION", The Astrophysical Journal Supplement Series, 282, 7, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS
Mattioda, A.L., Hudgins, D. M., Boersma, C., Ricca, A., Peeters, E., Cami, J., Sánchez de Armas, F., Puerta Saborido, G., Bauschlicher, C.W., J., and Allamandola, L.J. "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: THE LABORATORY SPECTRA", The Astrophysical Journal Supplement Series, 251, 22, 2020 10.3847/1538-4365/abc2c8 — BibTeX - RIS
Bauschlicher, Jr., C.W., Ricca, A., Boersma, C., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 3.00 WITH UPDATED CONTENT AND THE INTRODUCTION OF MULTIPLE SCALING FACTORS", The Astrophysical Journal Supplement Series, 234, 32, 2018 10.3847/1538-4365/aaa019 — BibTeX - RIS
Boersma, C., Bauschlicher, Jr., C.W., Ricca, A., Mattioda, A.L., Cami, J., Peeters, E., Sánchez de Armas, F., Puerta Saborido, G., Hudgins, D.M., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE VERSION 2.00: UPDATED CONTENT, WEBSITE AND ON/OFFLINE TOOLS", The Astrophysical Journal Supplement Series, 211, 8, 2014 10.1088/0067-0049/211/1/8 — BibTeX - RIS